Fracture mechanics of hydroxyapatite single crystals under geometric confinement

Journal of the Mechanical Behavior of Biomedical Materials

Volumn 20, Issue , 2013, Pages 184-191

  Libonati, Flavia ^a,b   Nair, Arun K ^a   Vergani, Laura ^b   Buehler, Markus J ^a  

^a Massachusetts Institute of Technology Cambridge   (United States)

^b POLITECNICO DI MILANO   (Italy)

Author keywords

Bone; Flaw tolerance; Fracture; Hydroxyapatite; Nanomechanics; Nanoscale; Size effect

Indexed keywords

FLAW TOLERANCE; GEOMETRIC CONFINEMENT; HYDROXYAPATITE (HAP); MECHANICAL BEHAVIOR; MOLECULAR SIMULATIONS; NANO SCALE; SIZE EFFECTS; STRENGTH AND TOUGHNESS;

BIOLOGICAL MATERIALS; BONE; CRACKS; FRACTURE; FRACTURE MECHANICS; GEOMETRY; HYDROXYAPATITE; NANOMECHANICS; NANOTECHNOLOGY; STRESS CONCENTRATION;

STRENGTH OF MATERIALS;

HYDROXYAPATITE;

ARTICLE; BONE MINERALIZATION; CRYSTAL; GEOMETRY; HEIGHT; PRIORITY JOURNAL; SIMULATION; STRESS; TENSILE STRENGTH;

BIOCOMPATIBLE MATERIALS; COMPUTER SIMULATION; CRYSTALLIZATION; DURAPATITE; ELASTIC MODULUS; MODELS, CHEMICAL; MODELS, MOLECULAR; STRESS, MECHANICAL; TENSILE STRENGTH;

EID: 84875266193     PISSN: 17516161     EISSN: 18780180     Source Type: Journal    
DOI: 10.1016/j.jmbbm.2012.12.005     Document Type: Article

References (46)

1. Alexander B., Daulton T.L., Genin G.M., Lipner J., Pasteris J.D., Wopenka B., Thomopoulos S. The nanometre-scale physiology of bone: steric modelling and scanning transmission electron microscopy of collagen-mineral structure. Journal of the Royal Society Interface 2012, 9:1774-1786.
2. Astala R., Stott M.J. First-principles study of hydroxyapatite surfaces and water adsorption. Physical Review B 2008, 78:075427.
3. Bhowmik R., Katti K., Katti D. Mechanics of molecular collagen is influenced by hydroxyapatite in natural bone. Journal of Materials Science 2007, 42:8795-8803.
4. Bhowmik R., Katti K.S., Katti D. Molecular dynamics simulation of hydroxyapatite-polyacrylic acid interfaces. Polymer 2007, 48:664-674.
5. Bhumiratana S., Grayson W.L., Castaneda A., Rockwood D.N., Gil E.S., Kaplan D.L., Vunjak-Novakovic G. Nucleation and growth of mineralized bone matrix on silk-hydroxyapatite composite scaffolds. Biomaterials 2011, 32:2812-2820.
6. Buehler M.J., Yao H., Gao H., Ji B. Cracking and adhesion at small scales: atomistic and continuum studies of flaw tolerant nanostructures. Modelling and Simulation in Materials Science and Engineering 2006, 14:799.
7. Chen Q.Z., Wong C.T., Lu W.W., Cheung K.M., Leong J.C., Luk K.D. Strengthening mechanisms of bone bonding to crystalline hydroxyapatite in vivo. Biomaterials 2004, 25:4243-4254.
8. Ching W.Y., Rulis P., Misra A. Ab initio elastic properties and tensile strength of crystalline hydroxyapatite. Acta Biomaterialia 2009, 5:3067-3075.
9. Corno M., Busco C., Bolis V., Tosoni S., Ugliengo P. Water adsorption on the stoichiometric (001) and (010) surfaces of hydroxyapatite: a periodic B3LYP study. Langmuir 2009, 25:2188-2198.
10. Corno M., Orlando R., Civalleri B., Ugliengo P. Periodic B3LYP study of hydroxyapatite (001) surface modelled by thin layer slabs. European Journal of Mineralogy 2007, 19:757-767.
11. Dubey D., Tomar V. Role of molecular level interfacial forces in hard biomaterial mechanics: a review. Annals of Biomedical Engineering 2010, 38:2040-2055.
12. Dubey D.K., Tomar V. Microstructure dependent dynamic fracture analyses of trabecular bone based on nascent bone atomistic simulations. Mechanics Research Communications 2008, 35:24-31.
13. Dubey D.K., Tomar V. Role of the nanoscale interfacial arrangement in mechanical strength of tropocollagen-hydroxyapatite-based hard biomaterials. Acta Biomaterialia 2009, 5:2704-2716.
14. Dubey D.K., Tomar V. Understanding the influence of structural hierarchy and its coupling with chemical environment on the strength of idealized tropocollagen-hydroxyapatite biomaterials. Journal of the Mechanics and Physics of Solids 2009, 57:1702-1717.
15. Elliott J.C., Mackie P.E., Young R.A. Monoclinic hydroxyapatite. Science 1973, 180:1055-1057.
16. Espinosa H.D., Rim J.E., Barthelat F., Buehler M.J. Merger of structure and material in nacre and bone-perspectives on de novo biomimetic materials. Progress in Materials Science 2009, 54:1059-1100.
17. Gao, H., 2006. Application of fracture mechanics concepts to hierarchical biomechanics of bone and bone-like materials, in: Carpinteri, A., Mai, Y.W., Ritchie, R. (Eds.), Advances in Fracture Research, Springer, Netherlands, pp. 101-137.
18. Gao H., Ji B., Jäger I.L., Arzt E., Fratzl P. Materials become insensitive to flaws at nanoscale: lessons from nature. Proceedings of the National Academy of Sciences 2003, 100:5597-5600.
19. Gupta H.S., Wagermaier W., Zickler G.A., Raz-Ben Aroush D., Funari S.S., Roschger P., Wagner H.D., Fratzl P. Nanoscale deformation mechanisms in bone. Nano Letters 2005, 5:2108-2111.
20. Hamed E., Jasiuk I. Elastic modeling of bone at nanostructural level. Materials Science and Engineering: R: Reports 2012, 73:27-49.
21. Hauptmann S., Dufner H., Brickmann J., Kast S.M., Berry R.S. Potential energy function for apatites. Physical Chemistry Chemical Physics 2003, 5:635-639.
22. Humphrey W., Dalke A., Schulten K. VMD: visual molecular dynamics. Journal of Molecular Graphics 1996, 14:33-38.
23. Ji B., Gao H. Mechanical properties of nanostructure of biological materials. Journal of the Mechanics and Physics of Solids 2004, 52:1963-1990.
24. Ji B., Gao H. A study of fracture mechanisms in biological nano-composites via the virtual internal bond model. Materials Science and Engineering: A 2004, 366:96-103.
25. Ji B., Gao H. Mechanical principles of biological nanocomposites. Annual Review of Materials Research 2010, 40:77-100.
26. Ji B.H., Gao H.J. Mechanical properties of nanostructure of biological materials. Journal of the Mechanics and Physics of Solids 2004, 52:1963-1990.
27. Ji B.H., Gao H.J. A study of fracture mechanisms in biological nano-composites via the virtual internal bond model. Materials Science and Engineering A: Structural Materials Properties Microstructure and Processing 2004, 366:96-103.
28. Kumar S., Li X., Haque A., Gao H. Is stress concentration relevant for nanocrystalline metals?. Nano Letters 2011, 11:2510-2516.
29. Launey M.E., Buehler M.J., Ritchie R.O. On the mechanistic origins of toughness in bone. Annual Review of Materials Research 2010, 40:25-53.
30. LeGeros R.Z., Ito A., Ishikawa K., Sakae T., LeGeros J.P. Fundamentals of hydroxyapatite and related calcium phosphates. Advanced Biomaterials 2010, John Wiley & Sons, Inc., pp. 19-52.
31. Li J. AtomEye: an efficient atomistic configuration viewer. Modelling and Simulation in Materials Science and Engineering 2003, 11:173.
32. Olszta M.J., Cheng X., Jee S.S., Kumar R., Kim Y.-Y., Kaufman M.J., Douglas E.P., Gower L.B. Bone structure and formation: a new perspective. Materials Science and Engineering: R: Reports 2007, 58:77-116.
33. Pathi S.P., Lin D.D., Dorvee J.R., Estroff L.A., Fischbach C. Hydroxyapatite nanoparticle-containing scaffolds for the study of breast cancer bone metastasis. Biomaterials 2011, 32:5112-5122.
34. Plimpton S. Fast parallel algorithms for short-range molecular dynamics. Journal of Computational Physics 1995, 117:1-19.
35. Qin Z., Gautieri A., Nair A.K., Inbar H., Buehler M.J. Thickness of hydroxyapatite nanocrystal controls mechanical properties of the collagen-hydroxyapatite interface. Langmuir 2012, 28:1982-1992.
36. Rho J.-Y., Kuhn-Spearing L., Zioupos P. Mechanical properties and the hierarchical structure of bone. Medical Engineering & Physics 1998, 20:92-102.
37. Ritchie R.O., Buehler M.J., Hansma P. Plasticity and toughness in bone. Physics Today 2009, 62:41-47.
38. Ritchie R.O., Kruzic J.J., Muhlstein C.L., Nalla R.K., Stach E.A. Characteristic dimensions and the micro-mechanisms of fracture and fatigue in 'nano' and 'bio' materials. International Journal of Fracture 2004, 128:1-15.
39. Saber-Samandari S., Gross K.A. Micromechanical properties of single crystal hydroxyapatite by nanoindentation. Acta Biomaterialia 2009, 5:2206-2212.
40. Sen D., Buehler M.J. Structural hierarchies define toughness and defect-tolerance despite simple and mechanically inferior brittle building blocks. Scientific Reports 2011, 1, 35.
41. Shen J.-W., Wu T., Wang Q., Pan H.-H. Molecular simulation of protein adsorption and desorption on hydroxyapatite surfaces. Biomaterials 2008, 29:513-532.
42. Tsai D.H. The virial theorem and stress calculation in molecular dynamics. The Journal of Chemical Physics 1979, 70:1375-1382.
43. Vanleene M., Porter A., Guillot P.V., Boyde A., Oyen M., Shefelbine S. Ultra-structural defects cause low bone matrix stiffness despite high mineralization in osteogenesis imperfecta mice. Bone 2012, 50:1317-1323.
44. Wu L.C., Yang J., Kopecek J. Hybrid hydrogels self-assembled from graft copolymers containing complementary beta-sheets as hydroxyapatite nucleation scaffolds. Biomaterials 2011, 32:5341-5353.
45. Zhang T., Li X., Kadkhodaei S., Gao H. Flaw insensitive fracture in nanocrystalline graphene. Nano Letters 2012, 12:4605-4610.
46. Zimmerman J.A., WebbIII E.B., Hoyt J.J., Jones R.E., Klein P.A., Bammann D.J. Calculation of stress in atomistic simulation. Modelling and Simulation in Materials Science and Engineering 2004, 12:S319.